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NCID-ZINC02022253

 MMsINC code: MMs02377658
Type: Tautomer
Formula: C12H23N
SMILES:   N(CCC)(CCC)C1CCCC=C1
InChI:   InChI=1/C12H23N/c1-3-10-13(11-4-2)12-8-6-5-7-9-12/h6,8,12H,3-5,7,9-11H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=20.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -1.79996  SlogP: 3.2171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185803  Sterimol/B1: 2.36142  Sterimol/B2: 3.30494  Sterimol/B3: 3.93397
  Sterimol/B4: 8.30798  Sterimol/L: 11.5599 
 
 Surface and Volume Properties
  Accessible surface: 436.159  Positive charged surface: 335.152  Negative charged surface: 101.007  Volume: 218.25
  Hydrophobic surface: 367.584  Hydrophilic surface: 68.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02377657
NCID-ZINC02022253